PRESSURE |
|
| PRESSURE real
|
| Initial pressure
|
| This optional keyword expects a real. Default unit: [bar], default value: 0.0000000000000000E+00
bar |
TIMECON |
|
| TIMECON real
|
| Barostat time constant
|
| This optional keyword expects a real. Default unit: [fs], default value: 9.9999999999999989E+02
fs |
TEMPERATURE |
|
| TEMPERATURE real
|
| Barostat initial temperature. If not set, the ensemble temperature is used instead.
|
| This optional keyword expects a real. Default unit: [K]. |
TEMP_TOL |
|
| TEMP_TOL real
|
| Maximum oscillation of the Barostat temperature imposed by recaling.
|
| This optional keyword expects a real. Default unit: [K], default value: 0.0000000000000000E+00
K |